MMsINC Database Search


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MMsINC code: MMs00979097

Type: Neutral
Formula: C₈H₈N₄O

SMILES:

O=C1NC=Nc2n3CCCc3nc12

InChI:

InChI=1/C8H8N4O/c13-8-6-7(9-4-10-8)12-3-1-2-5(12)11-6/h4H,1-3H2,(H,9,10,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0559 kcal/mol

Physical Properties
Molecular Weight: 176.179 g/mol	logS: -1.2676	SlogP: 0.49887	Reactive groups: 0

Topological Properties
Globularity: 0.0377483	Sterimol/B1: 2.35744	Sterimol/B2: 2.64319	Sterimol/B3: 2.83219
Sterimol/B4: 5.21007	Sterimol/L: 11.0679

Surface and Volume Properties
Accessible surface: 347.183	Positive charged surface: 256.384	Negative charged surface: 90.7989	Volume: 155.75
Hydrophobic surface: 205.749	Hydrophilic surface: 141.434

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.